(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate

C128H166N10O26Si4 — CID 158905231

About (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate

(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 158905231) has the molecular formula C128H166N10O26Si4 and a molecular weight of 2373.12 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 158905231
• Molecular Formula: C128H166N10O26Si4
• Molecular Weight: 2373.12 g/mol
• Exact Mass: 2371.11
• IUPAC Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate
• SMILES: C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)CCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1)C(C)C.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(CN)cc7)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1
• InChI: InChI=1S/C71H93N5O15Si2.C57H73N5O11Si2/c1-14-28-91-66(78)39-54(46(2)3)67(79)72-47(4)61(77)27-20-48-18-21-49(22-19-48)51-35-59-70(82)75(44-87-31-33-92(8,9)10)57-40-64(62(85-6)37-55(57)68(80)73(59)42-51)89-29-16-15-17-30-90-65-41-58-56(38-63(65)86-7)69(81)74-43-52(50-23-25-53(84-5)26-24-50)36-60(74)71(83)76(58)45-88-32-34-93(11,12)13;1-67-43-19-17-40(18-20-43)42-28-49-57(66)62(37-71-24-26-75(7,8)9)47-32-53(51(69-3)30-45(47)55(64)60(49)35-42)73-22-12-10-11-21-72-52-31-46-44(29-50(52)68-2)54(63)59-34-41(39-15-13-38(33-58)14-16-39)27-48(59)56(65)61(46)36-70-23-25-74(4,5)6/h14,18-19,21-26,37-38,40-43,46-47,54,59-60H,1,15-17,20,27-36,39,44-45H2,2-13H3,(H,72,79);13-20,29-32,34-35,48-49H,10-12,21-28,33,36-37,58H2,1-9H3/t47-,54-,59-,60-;48-,49-/m00/s1
• InChIKey: JFYPJSYTYQKORH-YXSGLDHLSA-N
• XLogP: 21.20
• TPSA: 390.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 58
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2373.12
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate (CID 158905231) is (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate is C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)CCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1)C(C)C.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(CN)cc7)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1.

What is the InChIKey of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is JFYPJSYTYQKORH-YXSGLDHLSA-N. The full InChI is InChI=1S/C71H93N5O15Si2.C57H73N5O11Si2/c1-14-28-91-66(78)39-54(46(2)3)67(79)72-47(4)61(77)27-20-48-18-21-49(22-19-48)51-35-59-70(82)75(44-87-31-33-92(8,9)10)57-40-64(62(85-6)37-55(57)68(80)73(59)42-51)89-29-16-15-17-30-90-65-41-58-56(38-63(65)86-7)69(81)74-43-52(50-23-25-53(84-5)26-24-50)36-60(74)71(83)76(58)45-88-32-34-93(11,12)13;1-67-43-19-17-40(18-20-43)42-28-49-57(66)62(37-71-24-26-75(7,8)9)47-32-53(51(69-3)30-45(47)55(64)60(49)35-42)73-22-12-10-11-21-72-52-31-46-44(29-50(52)68-2)54(63)59-34-41(39-15-13-38(33-58)14-16-39)27-48(59)56(65)61(46)36-70-23-25-74(4,5)6/h14,18-19,21-26,37-38,40-43,46-47,54,59-60H,1,15-17,20,27-36,39,44-45H2,2-13H3,(H,72,79);13-20,29-32,34-35,48-49H,10-12,21-28,33,36-37,58H2,1-9H3/t47-,54-,59-,60-;48-,49-/m00/s1.

What are the key properties of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate?

(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 2373.12 g/mol, XLogP of 21.20, 58 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (3S)-3-[[(2S)-5-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-3-oxopentan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 158905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).